# Inputs¶

## List of inputs of EPW v5.3¶

Note

In this page, you can find the documentation on the inputs variables of the current version (v5.3) of EPW. The documentation on the inputs variables of the previous version (v5.2) of EPW can be found here.

## Structure of the input data¶

title_line

&inputepw

/

nqs {cartesian}

xq(1) xq(2) xq(3) wq

Note: the k/q-points of the fine grids have to be provided in crystal coordinate only.

V vme

## /¶

—- If wannierize = .true. the following input variable apply

## a2f¶

 Type LOGICAL Default .false. Description Calculate Eliashberg spectral function, $$\alpha^2F(\omega)$$, transport Eliashberg spectral function $$\alpha^2 F_{\rm tr}(\omega)$$, and phonon density of states $$F(\omega)$$. Only allowed in the case of phonselfen = .true.

## amass(:)¶

 Variable amass(i), i=1,ntyp Type REAL Default 0.0 Description Atomic mass [amu] of each atomic type. If not specified, masses are read from data file.

## asr_typ¶

 Type CHARACTER Default ‘simple’ Description Kind of acoustic sum rule that can be imposed in real space. Possible ASR are ‘simple’, ‘crystal’, ‘one-dim’ and ‘zero-dim’.

## assume_metal¶

 Type LOGICAL Default .false. Description Assume we have a metal. This flag should only be activated in the context of transport (conductivity or resistivity) calculations. In that case use a Fermi-Dirac distribution.

## band_plot¶

 Type LOGICAL Default .false. Description Writes files for band structure and phonon dispersion plots. The k-path and q-path is provided using filkf and filqf.

## bands_skipped¶

 Type CHARACTER Default '' Description List of bands to exclude from the wannierization, where the number of excluded bands should be smaller or equal to nbndskip. For example, bands_skipped = 'exclude_bands = 1:5' means the first 5 bands are excluded from the wannierization.

## bnd_cum¶

 Type INTEGER Default 1 Description Band index for which the cumulant calculation is done. For more than one band, you need to perform multiple calculation and add the results together.

## broyden_beta¶

 Type REAL Default 0.7 Description Mixing factor for Broyden mixing scheme.

## broyden_ndim¶

 Type INTEGER Default 8 Description Number of iterations used in the Broyden mixing scheme.

## carrier¶

 Type LOGICAL Default .false. Description If .true. it computes the intrinsic electron or hole mobility such that the carrier concentration is given by ncarrier.

## conv_thr_iaxis¶

 Type REAL Default 1.d-05 Description Convergence threshold for iterative solution of imaginary-axis Eliashberg equations.

## conv_thr_racon¶

 Type REAL Default 5.d-05 Description Convergence threshold for iterative solution of the analytic continuation of Eliashberg equations from imaginary- to real-axis.

## conv_thr_raxis¶

 Type REAL Default 5.d-04 Description Convergence threshold for iterative solution of real-axis Eliashberg equations.

## cumulant¶

 Type LOGICAL Default .false. Description If .true. calculates the electron spectral function using the cumulant expansion method. Can be used as independent postprocessing by setting ep_coupling =.false.

## degaussq¶

 Type REAL Default 0.05 Description Smearing for sum over q in the e-ph coupling in [meV]

## degaussw¶

 Type REAL Default 0.025 Description Smearing in the energy-conserving delta functions in [eV]

## delta_approx¶

 Type LOGICAL Default .false. Description If .true. the double delta approximation is used to compute the phonon self-energy.

## delta_qsmear¶

 Type REAL Default 0.05 Description Change in the energy for each additional smearing in the a2f in [meV].

## delta_smear¶

 Type REAL Default 0.01 Description Change in the energy for each additional smearing in the phonon self-energy in [eV]

## dvscf_dir¶

 Type CHARACTER Default ‘./’ Description Directory where ‘prefix.[dvscf|dyn]_q??’ files are located.

## efermi_read¶

 Type LOGICAL Default .false. Description If .true. the Fermi energy is read from the input file.

## eig_read¶

 Type LOGICAL Default .false. Description If .true. then read a set of eigenvalues from ksdata.fmt. Can be used to read GW (or other) eigenenergies. The code expect a file called “prefix.eig” to be read. One need to provide the same number of bands as in the nscf calculations and all k-points.

## elecselfen¶

 Type LOGICAL Default .false. Description Calculate the electron self-energy from the el-ph interaction

## eliashberg¶

 Type LOGICAL Default .false. Description If .true. solve the Eliashberg equations and/or calculate the Eliashberg spectral function. 1) if laniso =.true., the anisotropic Eliashberg equations are solved. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable). 2) if liso =.true., the isotropic Eliashberg equations are solved. This requires that either (a) .ephmat, .freq, .egnv, .ikmap files (see ephwrite variable) or (b) isotropic Eliashberg spectral function file (see fila2f variable) are read from the disk. 3) if .not. laniso and .not. liso , the Eliashberg spectral function is calculated. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable). Note: To reuse .ephmat, .freq, .egnv, .ikmap files obtained in a previous run, one needs to set ep_coupling =.false., elph =.false., and ephwrite =.false. in the input file.

## elph¶

 Type LOGICAL Default .false. Description If .true. calculate e-ph coefficients.

## ep_coupling¶

 Type LOGICAL Default .true. Description If .true. run e-ph coupling calculation.

## epbwrite, epbread¶

 Type LOGICAL Default .false. Description If epbwrite = .true., the electron-phonon matrix elements in the coarse Bloch representation and relevant data (dyn matrices) are written to disk. If epbread = .true. the above quantities are read from the ‘prefix.epb’ files. Pool dependent files.

## epexst¶

 Type LOGICAL Default .false. Description If .true. then prefix.epmatwp files are already on disk (don’t recalculate). This is a debugging parameter.

## ephwrite¶

 Type LOGICAL Default .false. Description Writes 4 files that are required when solving the Eliashberg equations. .ephmat files with e-ph matrix elements within the Fermi window (fsthick) on fine k and q meshes on the disk. .ephmat are pool dependent files. .freq file contains the phonon frequencies; .egnv file contains the eigenvalues within the Fermi window, and .ikmap file contains the index of the k-point on the irreducible grid within the Fermi window. These files are required to solve the Eliashberg equations when eliashberg = .true.. The files can be reused for subsequent evaluations of the Eliashberg equations at different temperatures. ephwrite doesn’t work with random k- or q-meshes and requires nkf1,nkf2,nkf3 to be multiple of nqf1,nqf2,nqf3.

## eps_acustic¶

 Type REAL Default 5.d0 Description The lower boundary for the phonon frequency in el-ph and a2f calculations in [cm-1].

## epsiHEG¶

 Type REAL Default 0.25d0 Description Dielectric constant at zero doping for electron-plasmon.

## epwread¶

 Type LOGICAL Default .false. Description If epwread = .true., the electron-phonon matrix elements in the coarse Wannier representation are read from the ‘epwdata.fmt’ and ‘XX.epmatwpX’ files. Each pool reads the same file. It is used for a restart calculation and requires kmaps = .true. A prior calculation with epwwrite = .true is also required.

## epwwrite¶

 Type LOGICAL Default .true. Description If epwwrite = .true., the electron-phonon matrix elements in the coarse Wannier representation and relevant data (dyn matrices) are written to disk. Each pool reads the same file.

## etf_mem¶

 Type INTEGER Default 1 Description If etf_mem = 0, then all the fine Bloch-space el-ph matrix elements are stored in memory (faster). When etf_mem = 1, more IO (slower) but less memory is required. When etf_mem = 2, an additional loop is done on mode for the fine grid interpolation part. This reduces the memory further by a factor “nmodes”.

## fermi_diff¶

 Type REAL Default 1.d0 Description Difference between Fermi energy and band edge (in eV). Only relevant when lscreen = .true.

## fermi_energy¶

 Type REAL Default 0.d0 Description Value of the Fermi energy read from the input file in [eV].

## fila2f¶

 Type CHARACTER Default '' Description Input file with isotropic Eliashberg spectral function. The file contains the Eliashberg spectral function as a function of frequency in [meV]. This file can only be used to calculate the isotropic Eliashberg equations. In this case *.ephmat, *.freq, *.egnv, and *.ikmap files are not required.

## fildvscf¶

 Type CHARACTER Default '' Description Output file containing deltavscf (not used in calculation)

## filkf¶

 Type CHARACTER Default ‘./’ Description File which contains the fine k-mesh or the k-path of electronic states to be calculated for elinterp. Crystal coordinates.

## filqf¶

 Type CHARACTER Default ‘./’ Description File which contains the fine q-mesh or the q-path of phonon states to be calculated for phinterp. Crystal coordinates.

## filukk¶

 Type CHARACTER Default ‘prefix.ukk’ Description The name of the file containing the rotation matrix U(k) which describes the MLWFs.

## filukq¶

 Type CHARACTER Default ‘prefix.ukq’ Description The name of the file containing the rotation matrix U(k+q) which describes the MLWFs.

## fsthick¶

 Type REAL Default 1.d10 Description Width of the Fermi surface window to take into account states in the self-energy delta functions in [eV]. Narrowing this value reduces the number of bands included in the selfenergy calculations.

## gap_edge¶

 Type REAL Default 0.d0 Description Initial guess for the superconducting gap edge if gap_edge .gt. 0.d0 in [eV]. Otherwise the initial guess for the gap is estimated based on the critical temperature found from the Allen-Dynes formula and BCS ratio (2*gap/T_c=3.52)

## imag_read¶

 Type LOGICAL Default .false. Description If .true. read from file the superdconducting gap and renormalization function on the imaginary-axis at a temperature XX. The required file is ‘prefix.imag_aniso_XX’. The temperature should be specified as temps(1) =XX in the input file. This flag works if limag =.true. and laniso =.true., and can be used to: (1) solve the Eliashberg equations on the real-axis with lpade =.true. or lacon =.true. starting from the imaginary-axis solutions at temperature XX; (2) solve the Eliashberg equations on the imaginary-axis at temperatures grater than XX using as a starting point the gap estimated at temperature XX. (3) write to file the superconducting gap on the Fermi surface in cube format at temperature XX. The output file is ‘prefix.imag_aniso_gap_XX_YY.cube’, where YY is the band number within the chosen energy window during the EPW calculation. The file is written if iverbosity =2.

## int_mob¶

 Type LOGICAL Default .false. Description If .true. and carrier = .false. it compute the intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier.

## iterative_bte¶

 Type LOGICAL Default .false. Description If .true. it compute the iterative Boltzmann Transport Equation (IBTE) intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier. Also see mob_maxiter. Note that the IBTE can only be solved on a homogeneous grid. You can use k-point symmetry to reduce the computational time with mp_mesh_k.

## iverbosity¶

 Type INTEGER Default 0 Description 0 = short output 1 = verbose output. 2 = verbose output for the superconducting part only. 3 = verbose output for the electron-phonon part only [mode resolved linewidths etc..].

## kerread¶

 Type LOGICAL Default .false. Description If .true. read Kp and Km kernels from files .ker when solving the real-axis Eliashberg equations.

## kerwrite¶

 Type LOGICAL Default .false. Description If .true. write Kp and Km kernels to files .ker when solving the real-axis Eliashberg equations.

## kmaps¶

 Type LOGICAL Default .false. Description Generate the map k+q –> k for folding the rotation matrix U(k+q). If .true., the program reads ‘prefix.kmap’ and ‘prefix.kgmap’ from file. If .false., they are calculated. Note that for a restart with epwread =.true., kmaps also needs to be set to true (since the information to potentially calculate kgmaps is not generated in a restart run). However, the files “prefix.kmap” and “prefix.kgmap” themselves are actually not used if epwread=.true. and hence need not actually be there.

## lacon¶

 Type LOGICAL Default .false. Description If .true. an analytic continuation to continue the imaginary-axis Eliashberg equations to real-axis. This flag requires limag =.true. and lpade =.true.

## laniso¶

 Type LOGICAL Default .false. Description If .true. solve the anisotropic Eliashberg equations on the imaginary-axis. To solve the equations, *.ephmat, *.freq, *.egnv, and *.ikmap files should be provided. These files are described under ephwrite variable.

## lifc¶

 Type LOGICAL Default .false. Description If .true. uses the real-space inter-atomic force constant generated by q2r.x. The resulting file must be named “ifc.q2r”. The file has to be placed in the same directory as the dvscf files. In the case of SOC, the file must be named “ifc.q2r.xml” and be in xml format. See asr_typ for the type of acoustic sum rules that can be imposed.

## limag¶

 Type LOGICAL Default .false. Description If .true. solve the imaginary-axis Eliashberg equations.

## lindabs¶

 Type LOGICAL Default .false. Description If .true. computes indirect phonon absorption. See the input variables omegamax, omegamin, omegastep and n_r.

## liso¶

 Type LOGICAL Default .false. Description If .true. solve the isotropic Eliashberg equations on the real- or imaginary-axis. To solve the equations provide either: (1) Eliashberg spectral function file using fila2f variable. (2) *.ephmat, *.freq, *.egnv, and *.ikmap files. These files are described under ephwrite variable.

## lpade¶

 Type LOGICAL Default .false. Description If .true. Pade approximants to continue the imaginary-axis Eliashberg equations to real-axis. This works with limag =.true.

## lphase¶

 Type LOGICAL Default .false. Description If .true. then fix the gauge for the interpolated dynamical matrix and electronic Hamiltonian.

## lpolar¶

 Type LOGICAL Default .false. Description If .true. enable the correct Wannier interpolation in the case of polar material.

## lreal¶

 Type LOGICAL Default .false. Description If .true. solve the Eliashberg equations directly on the real-axis. Only the isotropic case (liso =.true.) is implemented.

## lscreen¶

 Type LOGICAL Default .false. Description If .true. the el-ph matrix elements are screened by the RPA or TF dielectric function. See (scr_typ).

## lunif¶

 Type LOGICAL Default .true. Description If .true. a uniform frequency grid is defined between (wsfc,wscut) for solving the real-axis Eliashberg equations. Works only with lreal =.true.

## longrange¶

 Type LOGICAL Default .false. Description If .true. only the long-range part of the electron-phonon matrix elements are calculated. Works only with lpolar =.true.

## max_memlt¶

 Type REAL Default 2.85d0 Description Maximum memory that can be allocated per pool in [Gb].

## meff¶

 Type REAL Default 12.0 Description Density of state effective mass for electron-plasmon.

## mob_maxiter¶

 Type INTEGER Default 50 Description Maximum number of iteration during the IBTE.

## mp_mesh_k¶

 Type logical Default .false. Description If .true., fine electronic mesh is in the irr. wedge, else a uniform grid throughout the BZ is used.

## mp_mesh_q¶

 Type logical Default .false. Description If .true., fine phonon mesh is in the irr. wedge, else a uniform grid throughout the BZ is used. Not currently in use.

## nbndsub¶

 Type INTEGER Default 0 Description Number of wannier functions to utilize.

## ncarrier¶

 Type REAL Default 1.0d+13 Description If carrier = .true. then compute the intrinsic mobility with ncarrier concentration (in cm^-3). If ncarrier is positive it will compute the electron mobility and if it is negative it will compute the hole mobility. If int_mob is also .true. then it will compute both the electron and hole mobility, which is the recommended way to compute mobility.

## nc¶

 Type REAL Default 4.0d0 Description Number of carriers per unit cell that participate to the conduction in the Ziman’s resistivity formula. Typically this corresponds to the number of bands crossing the Fermi level. This can be a fractional number.

## nel¶

 Type REAL Default 0.01 Description Carrier concentration for electron-plasmon.

## nest_fn¶

 Type LOGICAL Default .false. Description Calculate the electronic nesting function.

## ngaussw¶

 Type INTEGER Default 1 Description Smearing type for FS average after Wannier interpolation

## nk1, nk2, nk3¶

 Type INTEGER Default 0 Description Dimensions of the coarse electronic grid, corresponds to the nscf calculation and wfs in the outdir.

## nkf1, nkf2, nqf3¶

 Type INTEGER Default 0 Description Dimensions of the fine electron grid, if filkf is not given.

## nq1, nq2, nq3¶

 Type INTEGER Default 0 Description Dimensions of the coarse phonon grid, corresponds to the nqs list.

## nqf1, nqf2, nqf3¶

 Type INTEGER Default 0 Description Dimensions of the fine phonon grid, if filqf is not given.

## nqsmear¶

 Type INTEGER Default 10 Description Number of different smearings used to calculate the a2f.

## nqstep¶

 Type REAL Default 500 Description Number of steps used to calculate the a2f

## n_r¶

 Type REAL Default 1.0 Description Refractive index used when lindabs = .true.

## nsiter¶

 Type INTEGER Default 40 Description Number of iteration for the self-consistency cycle when solving the real- or imaginary-axis Eliashberg equations.

## nsmear¶

 Type INTEGER Default 1 Description Number of different smearings used to calculate the phonon self-energy.

## nstemp¶

 Type INTEGER Default 1 Description Number of temperature points used for superconductivitiy, transport, indabs, etc.. If nstemp is left blank, or is equivalent to the number of entries in temps(:), then the temperatures provided in temps(:) are used. If nstemp>2 and only two temperatures are given in temps(:), then an evenly spaced temperature grid with steps between points given by (temps(2) - temps(1)) / (nstemp-1) is generated. This grid contains nstemp points. nstemp cannot be larger than 50.

## nswi¶

 Type INTEGER Default 0 Description Number of frequency grid points when solving the imaginary-axis Eliashberg equations. If nswi > 0, wscut is ignored. Works only with limag =.true.

## nswc¶

 Type INTEGER Default 0 Description Number of frequency grid points between (wsfc, wscut) when solving the real-axis Eliashberg equations. Works only with lreal=.true.

## nswfc¶

 Type INTEGER Default 0 Description Number of frequency grid points between (0, wsfc) when solving the real-axis Eliashberg equations. Works only with lreal =.true.

## muc¶

 Type REAL Default 0.d0 Description Effective Coulomb potential used in the Eliashberg equations.

## nw¶

 Type INTEGER Default 10 Description Number of bins for frequency scan in delta( e_k - e_k+q - w).

## nw_specfun¶

 Type INTEGER Default 100 Description Number of bins for frequency in electron spectral function.

## omegamax¶

 Type REAL Default 10 Description Photon energy maximum (in eV) when lindabs = .true.

## omegamin¶

 Type REAL Default 0 Description Photon energy minimum (in eV) when lindabs = .true.

## omegastep¶

 Type REAL Default 1 Description Steps in photon energy (in eV) when lindabs = .true.

## outdir¶

 Type CHARACTER Default ‘./’ Description Scratch directory.

## phonselfen¶

 Type LOGICAL Default .false. Description Calculate the phonon self-energy from the el-ph interaction.

## plselfen¶

 Type LOGICAL Default .false. Description Calculate the electron-plasmon self-energy (model). It requires the definition of nel, meff and epsiHEG.

## prefix¶

 Type CHARACTER Default ‘pwscf’ Description Prepended to input/output filenames. Must be the same used in the calculation of the wfs and phonons.

## prtgkk¶

 Type LOGICAL Default .false. Description Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, i-band, j-band and modes. Note: Average over degenerate i-band, j-band and modes is performed but not on degenerate k or q-points. Warning: this produces huge text data in the main output file and considerably slows down the calculation. Suggestion: Use only 1 k-point (like Gamma).

## pwc¶

 Type REAL Default 1.0 Description Power used to define a non-uniform grid between (wsfc, wscut) when solving the real-axis Eliashberg equations. Works only if lreal =.true.

## rand_nq, rand_nk¶

 Type INTEGER Default 1 Description number of random q,k-vectors on the fine mesh

## rand_q, rand_k¶

 Type LOGICAL Default .false. Description q/k-vectors on the fine mesh are generated randomly

## restart¶

 Type LOGICAL Default .false. Description Create a restart point every restart_step q-points from the fine grid during the interpolation stage.

## restart_step¶

 Type INTEGER Default 100 Description Frequency of restart points during the fine q-grid interpolation phase. This produces restart files called XXX.sigma_restart1

## scr_typ¶

 Type INTEGER Default 0 Description If 0 calculates the Lindhard screening, if 1 the Thomas-Fermi screening. Only relevant if lscreen = .true.

## scattering¶

 Type LOGICAL Default .false. Description If .true. computes scattering rates. See also scattering_serta for the type of scattering.

## scattering_serta¶

 Type LOGICAL Default .false. Description If .true. computes scattering rates in the self-energy relaxation time approximation. See S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) for more information.

## scissor¶

 Type REAL Default 0.0 Description Gives the value of the scissor shift of the gap (in eV).

## smear_rpa¶

 Type REAL Default 0.05d0 Description Smearing for the calculation of the Lindhard function (in eV). Only relevant if lscreen = .true.

## specfun_el¶

 Type LOGICAL Default .false. Description Calculate the electron spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.

## specfun_ph¶

 Type LOGICAL Default .false. Description Calculate the phonon spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.

## specfun_pl¶

 Type LOGICAL Default .false. Description Calculate electron-plasmon spectral function. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun. See also nel, meff, epsiHEG.

## system_2d¶

 Type LOGICAL Default .false. Description If .true. the system is two-dimensional (vaccum is in z-direction) and the k and q meshes are defined in the xy-plane.

## temps¶

 Type REAL(nstemp) Default 300.d0 Description Temperature values used in superconductivitiy, transport, indabs, etc.. If no temps are provided, temps=300 and nstemp =1. If two temps are provided, with temps(1)2, then temps is transformed into an evenly spaced grid with nstemp points, including temps(1) and temps(2) as the minimum and maximum values, respectively [Ex) nstemp      =   5 temps       = 300 500]. In this case, points are spaced according to (temps(2) - temps(1)) / (nstemp-1). Otherwise, temps is treated as a list, with the given temperatures used directly [Ex) temps    = 17 20 30]. No more than 50 temperatures can be supplied in this way.

## vme¶

 Type LOGICAL Default .false. Description If .true. then calculate the velocity matrix elements beyond the local approximation.

## wannierize¶

 Type LOGICAL Default .false. Description Calculate the Wannier functions using W90 library calls and write rotation matrix to file ‘filukk’. If .false., filukk is read from disk.

## wepexst¶

 Type LOGICAL Default .false. Description If .true. then prefix.epmatwe files are already on disk (don’t recalculate). This is a debugging parameter.

## wmax¶

 Type REAL Default 0.3d0 Description Max frequency in delta( e_k - e_k+q - w).

## wmax_specfun¶

 Type REAL Default 0.d0 Description The upper boundary for the frequency in the electron spectral function in [eV].

## wmin¶

 Type REAL Default 0.d0 Description Min frequency in delta( e_k - e_k+q - w).

## wmin_specfun¶

 Type REAL Default 0.d0 Description The lower boundary for the frequency in the electron spectral function in [eV].

## wscut¶

 Type REAL Default 1.d0 Description Upper limit over frequency integration/summation in the Eliashberg equations in [eV]. For limag =.true., wscut is ignored if the number of frequency points is given using variable nswi.

## wsfc¶

 Type REAL Default 0.5 * wscut Description Intermediate frequency between (0, wscut) in the integration of the real-axis Eliashberg equations in [eV]. Works only with lreal =.true.

## nqs¶

 Variable Type INTEGER Description The number of phonon points listed below.

## xq(1)  xq(2)  xq(3)¶

 Type REAL Description The phonon wavevectors of the coarse grid. Must be in the same order as prefix_q* listed in dvscf_dir

## dis_froz_min, dis_froz_max¶

 Type REAL Default -1d3, -0.9d3 Description Window which includes frozen states for Wannier90. See wannier90 documentation.

## dis_win_min, dis_win_max¶

 Type REAL Default -1d3, 1d3 Description Minimum and maximum values of the disentanglement window. See wannier90 documentation.

## iprint¶

 Type INTEGER Default 2 Description Verbosity level of Wannier90 code. See wannier90 documentation.

## num_iter¶

 Type INTEGER Default 200 Description Number of iterations passed to Wannier90 for minimization. See wannier90 documentation.

## proj(:)¶

 Type CHARACTER Default '' Description Initial projections used in the Wannier90 calculation. Simple solution is proj(1) = 'random'. See wannier90 documentation.

## wdata(:)¶
 Type CHARACTER Default '' Description Any extra inforumation to be used in the Wannier90 calculation should be included here. These characters will be written to the ‘prefix.win’ file. For example to plot the first Wannier function in xcrysden format: —————————————————– wdata(1) = 'wannier_plot = true' wdata(2) = 'wannier_plot_list : 1' —————————————————– See wannier90 documentation.